(1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

C16H17FN4O2 — CID 166099932

IUPAC(1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(F)CCNCC2)C1
InChIInChI=1S/C16H17FN4O2/c17-16(1-3-19-4-2-16)15(22)21-9-11-5-13(21)12-8-20-7-10(6-18)14(12)23-11/h7-8,11,13,19H,1-5,9H2/t11-,13-/m0/s1
InChIKeyVCPHVMDVJODGDA-AAEUAGOBSA-N
MW316.34 g/mol
LogP1.08
Rot. Bonds1

About (1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

(1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 166099932) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is (1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.

Molecular Properties

Compound Name(1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID166099932
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name(1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(F)CCNCC2)C1
InChIInChI=1S/C16H17FN4O2/c17-16(1-3-19-4-2-16)15(22)21-9-11-5-13(21)12-8-20-7-10(6-18)14(12)23-11/h7-8,11,13,19H,1-5,9H2/t11-,13-/m0/s1
InChIKeyVCPHVMDVJODGDA-AAEUAGOBSA-N
XLogP1.08
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The IUPAC name of (1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 166099932) is (1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.
What is the SMILES notation for (1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The canonical SMILES for (1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is N#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(F)CCNCC2)C1.
What is the InChIKey of (1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is VCPHVMDVJODGDA-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-16(1-3-19-4-2-16)15(22)21-9-11-5-13(21)12-8-20-7-10(6-18)14(12)23-11/h7-8,11,13,19H,1-5,9H2/t11-,13-/m0/s1.
What are the key properties of (1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile has a molecular weight of 316.34 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 166099932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).